2001/12/21 by Sebastien Ragot, Sébastien Ragot, Jean-Michel Gillet +3
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic physics #Chemistry #Cluster (spacecraft) #Combinatorics #Compton scattering #Computational physics #Computer science #Correlation #Crystal (programming language) #Crystal structure #Crystallography #Electron #Electronic correlation #Geometry #Ion #Ionic bonding #Ionic crystal #Machine Learning in Materials Science #Mathematics #Momentum (technical analysis) #Nuclear physics #Optics #Partition (number theory) #Physics #Quantum mechanics #Scattering #X-ray Diffraction in Crystallography #cond-mat.mtrl-sci #physics.atm-clus #physics.atom-ph #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.1063/1.1506912
published as J. Chem. Phys. 117, pp. 6915-6921 (2002) · 19 pages, 9 figures, 3 tables. Currently submitted to PRB
arxiv created 2001/12/21 · openalex publication_date 2002/10/07 · arxiv updated 2015/06/26 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Electron correlation effects are often invoked as possible causes of differences between experimental and Hartree–Fock Compton profiles. The shape as well as the magnitude of these differences can be very different, depending on materials. In order to illustrate this, we performed post Hartree–Fock calculations on small LiH and MgO ionic clusters. The subsequent correlation corrections significantly improve Compton profiles and structure factors versus their experimentally determined counterparts. The opposite trends observed at small momenta for experimental deviations to Hartree–Fock Compton profiles of LiH and MgO are then qualitatively explained through an empirical model for a confined two-electron anion. This model further suggests that the confinement of the embedded anion favors the angular correlation mechanism.